Osseointegration is essential for a bond formation between the implant and bone to enhance function and stability in the place of the missing part. In the context of the current study, an efficient macro-geometry of a cuspid tooth implant has been modeled, including crown, screw, and abutment with an idealized bone structure (compact and cancellous bone). Topology optimization of the dental implant design employs the Solid Isotropic Material with Penalization (SIMP) method. Zirconia has been selected as the crown material, while titanium alloy (Ti-6-Al-4) is for the screw and abutment material. A finite element model has been developed to simulate the interaction between the topologically optimized implant with compact and cancellous bones using the mastication boundary conditions. In addition, an attempt has been made to analyze the biomechanical functionality of the dental implant after coating its surface with various biocompatible material models (M_0 to M_9) using finite element analysis. Design of Experiments has been employed to obtain the most suitable surface coating material with optimum surface coating thickness. Randomization has been performed by varying loading parameters and surface coating thickness for each material model for performing a comparative analysis. The finite element analysis results include von Mises stresses in the implant as well as contact constraints between implant and cancellous bone, such as sliding distance and penetration. This study concludes that the value of von Mises stresses in the screw of the implant and contact constraints of M_1 model is the least compared to other models using the Response Surface Methodology of Design of Experiments.