Objective To develop a mechanobiological model of bone remodeling based on stress state at cellular and molecular level. Methods Through analysis of bone remodeling process and mechanical stimulus from an engineering perspective, as well as absorption from the idea of mechanical strength design theory, the equivalent stress as the mechanical stimulus and the appropriate calculation formula of mechanical stimulus based on stress state were selected to propose a mechanobiological model of bone remodeling based on stress state at the cellular and molecular level. The model was then used to simulate bone remodeling of alveolar bone in orthodontics. Results The reduction of the vascular porosity and increase of bone mass appeared in tensile stress area, while vascular porosity increased and bone mass reduced in compression stress area, which was consistent with the features of alveolar bone. Conclusions The mechanobiological model of bone remodeling based on stress state at cellular and molecular level considered the effect of stress state on failure forms of bone tissues, embodied bone remodeling as a cellular automaton optimization process under mechanical stimulus, which would contribute to investigating effects of stress state on bone remodeling at the cellular and molecular level. The study is a supplement and improvement of bone remodeling theory and will provide theoretical guidance for treatment of orthodontics.