This paper focuses on how to establish an accurate numerical model of penetrator penetration into the lunar soil and study the process of penetration. The lunar soil simulant was prepared according to published literature, and its plastic parameters were obtained by triaxial compression test. To determine the material model and parameters of the lunar soil simulant in numerical simulation, the corresponding numerical simulation was carried out for the triaxial test. Under the comprehensive consideration of accuracy and computational efficiency, the applicability of four numerical algorithms, including finite element method (FEM), arbitrary Lagrangian–Eulerian, smoothed particle hydrodynamics (SPH), and SPH–FEM, in the penetration simulation is evaluated. Finally, SPH–FEM is the optimal algorithm for the numerical simulation of the penetrator penetrating lunar soil. The convergence of the penetration model is tested. Finally, an accurate numerical model of the penetrator penetrating lunar soil is obtained. Then, the effects of incident velocity, incident angle, and angle of attack on penetration performance are studied, respectively, which provide reference for the design and process control of the penetrator project.