Founded in 1966. The outstanding theoretical physicist and mathematician academician M. M. Bogolyubov was its founder and first director. In 1973–1988 the Institute was headed by academician A. S. Davydov, in 1988–2002 – by academician A. G. Sitenko. Since 2002 its director has been NAS academician A. G. Zagorodny. The Institute incorporates 13 research departments and a laboratory. Its research staff includes 38 doctors of sciences (NAS academicians A. G. Zagorodny, V. M. Loktev, NAS corresponding members E. G. Petrov, P. I. Fomin among them), and 65 candidates of sciences.
The basic lines of research activities at the Institute are:
- high-energy physics and astrophysics;
- quantum cosmology;
- theory of nuclear systems;
- quantum field theory;
- symmetry theory;
- the theory of nonlinear processes in macromolecular structures, nanosystems and plasmas;
- the dynamics of open strongly nonequilibrium physical, biological, economic and information systems.
The most significant results have been obtained in the theory of quantum groups, theory of nuclear interactions, quantum chromodynamics, in the development of theoretical models of the structure of the Universe, dusty plasma, high-temperature superconductivity and nanosystems. The Institute incorporates the Centre of Science and Education for undergraduate and graduate students, provides postgraduate education in theoretical physics and has specialized academic councils for the candidate-of-science and doctor-of-science degrees. It hosts the “Ukrainian Physical Journal". The Institute initiated the construction of the academy grid-infrastructure, that is used in various fields of fundamental research.

The founders of the Institute for Theoretical Physics of the National Academy of Sciences of Ukraine academicians N.N. Bogolyubov, A.S. Davydov, A.G. Sitenko, 1971

Opening of the International Conference "Modern Problems of Theoretical and Mathematical Physics" dedicated to 90th anniversary of academician N.N. Bogolyubov, 1999