Abstract: This paper provides a computer modeling method for the study of nanocrystals. Structural features,such as the boundary component proportion, the reduced density proportion, the excess lattice parameter, and the radial distribution function, have been atomistically simulated. The energy and elastic properties also have been investigated. Simulation results indicate that the structure of grain boundaries in nanocrystals is different from those of the amorphous and the gas, or rather, it is a special structure with some degree of short-range order. Moreover, the structure of crystallites is not entirely the same as that in the perfect crystal lattice. The present simulation method may become one of the foundations of the theoretical study of nanocrystals.