An original approach is proposed to predict the behavior of the16MND5bainitic steel (similar to U.S. A508 cl.3) in the lower range of the ductile-to-brittle transition region and at lower temperatures [−196 ◦C; 20 ◦C], by developing a new polycrystalline modeling concurrently with X-ray diffraction (XRD) analysis. A two-level homogenization is used to take into account each kind of heterogeneity as well as the phase and grain interactions. A Mori–Tanaka formulation first enables to describe the elastoplastic behavior of a bainitic single crystal (modeled as a single crystal ferritic matrix reinforced by cementite inclusions), while the transition to polycrystal is achieved by a self-consistent approach. This model can simulate in particular the effects of temperature. It reproduces qualitatively the stress distribution in the material (stress states are lower in ferrite than in the bulk material due to cementite particles, the difference never exceeding 150 MPa), the intergranular strain heterogeneity (ripples observed on the ε = f(sin2 ) curve) and the pole figures determined by XRD on different scales. The proposed approach is validated here on the macroscopic, phase and intraphase scale.