Abstract: The molecular dynamics prediction of liquid-solid interfacial energy of various pure metals was carried out by critical nucleus method. The liquid-solid interfacial energy of various liquid pure metals under certain conditions was obtained.Compared with the results of Turnbull nucleation experiments, the results agree well and confirm the effectiveness of the proposed method for molecular dynamics simulation. In addition, the coupling relationship between liquid-solid interfacial energy and melting enthalpy, and the relationship between Gibbs-Thompson coefficient and melting point were studied.