— The development of modern computational techniques and equipment enables one to perform high-precision calculations of complex processes for industry, including metallurgy. This review has classified the basic physical and mathematical models of structure formation during heat and deformation treatment. The Kocks–Mecking–Estrin model describing the dislocation structure at the initial stage of hot plastic deformation has been analyzed. The models of dynamic, metadynamic, and static recrystallization kinetics based on the Johnson–Mehl–Avrami–Kolmogorov equation have been considered. The models of the kinetics of phase transformation upon heating and cooling of steel have been reviewed. The Kampmann–Wagner model that describes the decomposition of supersaturated solid solution during the aging of aluminum alloys has also been considered. The main computational techniques to calculate microstructural evolution, such as the cellular automaton, Monte Carlo, and multiphase-field techniques have been considered. They exhibit high accuracy when calculating recrystallization processes and phase transformations. The systematization of the existing models that describe structural evolution has revealed the possibility to develop complex models for the comprehensive calculation of full cycles to process metal materials by heating and deformation. These models can be used for the optimization and development of new processing techniques.