Abstract: With the necessity of developments of modern science and technology, the size of microstructure tends to a molecular scale and a new discipline of so called nanotechnologyhas been founded. Nanomechanics is one of important branches ofnanotechnology. The research emphases are mainly placed on the behavior and variation of matters in nano-scale, and the effectsof these behavior and variation on the macro-properties of matters.There exist in nano-scale matters many special effects, such as quantum effect, micro-scale effect and so on. These specialeffects would result in related special properties and behaviors of matters. At present, the main methods to learn the nano-scale effects are numerical simulation and experimental investigation. In the present paper, recent advances of Molecular Dynamics and Monte Carlo simulations are reviewed; the interesting problems in nanomechanics and the trends of the numerical methods of nanomechanics are discussed. Based on quantum mechanics, withhybridizing muti-discipline and considering the hierarchy of matters one may find a feasible way to develop some research methods of nanomechanics.