The major problem of a powder material authority – the prediction of structural-phase composition in the production of new multicomponent materials by means of the mathematical description and making of the computer software for homogenization processes modeling in the binary metal-metal systems is solved. The objects of study are processes of nanopowders homogenization in solid-state metals nanosystems of the transition elements such as Fe-Mo, Fe-Cu, Fe-Ni, Fe-Cr. A complex theoretical and experimental study of homogeni¬zation processes in solid-state nanosystems is carried out. The analytical dependences of degree of homogenization on time and temperatures of the sintering process are established, the coefficients of mutual diffusion in systems are calculated, physical and chemical model of homogenization are offered, means of the computer nu¬merical analysis with visualization of the studied processes are created. The estimation of convergence of the numerical methods employed are carried out, the accuracy of calculations is determined, estimated calcula¬tions for considered systems are carried out. The obtained results will allow the reduction in the number of real experiments in the creation of new mate¬rials with required properties.