The developed study aimed at investigating the mechanical behavior of a new type of self-insulating concrete masonry unit (SCMU). A total of 12 full-grouted wall assemblages were prepared and tested for compression and shear strength. In addition, different axial stress ratios were used in shear tests. Furthermore, numerical models were developed to predict the behavior of grouted specimens using simplified micro-modeling technique. The mortar joints were modeled with zero thickness and their behavior was applied using the traction–separation model of the cohesive element. The experimental results revealed that the shear resistance increases as the level of precompression increases. A good agreement between the experimental results and numerical models was observed. It was concluded that the proposed models can be used to deduct the general behavior of grouted specimens.